nwchem

About

NWChem is a computational quantum chemistry package that is
designed to run on high-performance parallel supercomputers as
well as conventional workstation clusters. It aims to be scalable
both in its ability to treat large problems efficiently, and in
its usage of available parallel computing resources.

Versions and Availability

Softenv Keys for nwchem on oliver

Machine

Version

Softenv Key

None Available

N/A

N/A

▶ Softenv FAQ?

The information here is applicable to LSU HPC and LONI systems.

Shells

A user may choose between using /bin/bash
and /bin/tcsh. Details about each shell follows.

/bin/bash

System resource file: /etc/profile

When one access the shell, the following user files are read in if
they exist (in order):

~/.bash_profile (anything sent to STDOUT or STDERR
will cause things like rsync to break)

~/.bashrc (interactive login only)

~/.profile

When a user logs out of an interactive session, the
file ~/.bash_logout is executed if it exists.

The default value of the environmental variable, PATH, is
set automatically using SoftEnv. See below for more
information.

/bin/tcsh

The file ~/.cshrc is used to customize the user's
environment if his login shell is /bin/tcsh.

Softenv

SoftEnv is a utility that is supposed to help users manage complex
user environments with potentially conflicting application versions
and libraries.

System Default Path

When a user logs in, the system /etc/profile
or /etc/csh.cshrc (depending on login shell, and mirrored
from csm:/cfmroot/etc/profile)
calls /usr/local/packages/softenv-1.6.2/bin/use.softenv.sh to
set up the default path via the SoftEnv database.

SoftEnv looks for a user's ~/.soft file and updates the
variables and paths accordingly.

Viewing Available Packages

The command softenv will provide a list of
available packages. The listing will look something like:

Managing SoftEnv

The file ~/.soft in the user's home directory is where
the different packages are managed. Add the +keyword into your .soft
file. For instance, ff one wants to add the Amber Molecular Dynamics
package into their environment, the end of the .soft file should look
like this:

+amber-8

@default

To update the environment after modifying this file, one simply
uses the resoft command:

% resoft

The command soft can be used to manipulate the environment
from the command line. It takes the form:

$ soft add/delete +keyword

Using this method of adding or removing keywords requires the user
to pay attention to possible order dependencies. That is, best results
require the user to remove keywords in the reverse order in which they
were added. It is handy to test out individual keys, but can lead to
trouble if changing multiple keys. Changing the .soft file and
issuing the resoft is the recommended way of dealing with
multiple changes.

Usage

For clusters using softenv, you will need to add the keys to your software environment for
both NWChem, and the MPI library used with it. For instance, if
you use +nwchem-6.1-intel-11.1-mvapich-1.1, make sure
you also include +mvapich-1.1-intel-11.1 in your
.soft file.

For clusters using module, you will need to load the module key to your software environment. For instance,
module load nwchem/6.3/INTEL-140-MVAPICH2-2.0, you will also need to create a ~/.nwchemrc file in
your home directory for nwchem to load the necessary environmental variables,
you can simply copy example nwchemrc file from nwchem installation directory(e.g.
/usr/local/packages/nwchem/6.3/INTEL-140-MVAPICH2-2.0/).